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Cinepazide
CAS: 23887-46-9 | C22H31N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23887-46-9
Molecular Formula:
C22H31N3O5
Molecular Mass:
417.51 g/mol
Names and Synonyms:
Cinepazide
2-Propen-1-one, 1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-
Piperazine, 1-[(1-pyrrolidinylcarbonyl)methyl]-4-(3,4,5-trimethoxycinnamoyl)-
Piperazine, 1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-
1-[4-[2-Oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
Cinepazide
Identifiers:
SMILES:
COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC
InChI:
InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 417.51 g/mol | CAS Common Chemistry |
| 417.50600000000026 g/mol | RDKit | |
| 417.22637109199997 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC(OC)=C(OC)C(OC)=C1)N2CCN(CC(=O)N3CCCC3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RCUDFXMNPQNBDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cinepazide | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.55000000000001 Ų | RDKit |
| LogP | 1.4922000000000002 | RDKit |
| Molar Refractivity | 113.96600000000005 | RDKit |
